4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

C28H31N3O6S — CID 175989872

IUPAC4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(S(N)(=O)=O)ccc1-c1cc(O)cc(CN2CCC[C@@H]2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C28H31N3O6S/c1-17-12-24(38(29,36)37)9-10-25(17)22-13-19(14-23(32)15-22)16-31-11-3-4-26(31)27(33)30-18(2)20-5-7-21(8-6-20)28(34)35/h5-10,12-15,18,26,32H,3-4,11,16H2,1-2H3,(H,30,33)(H,34,35)(H2,29,36,37)/t18-,26+/m0/s1
InChIKeyAJFDOAZXEDRSCJ-HFJWLAOPSA-N
MW537.64 g/mol
LogP3.56
Rot. Bonds8

About 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 175989872) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID175989872
Molecular FormulaC28H31N3O6S
Molecular Weight537.64 g/mol
Exact Mass537.19
IUPAC Name4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESCc1cc(S(N)(=O)=O)ccc1-c1cc(O)cc(CN2CCC[C@@H]2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C28H31N3O6S/c1-17-12-24(38(29,36)37)9-10-25(17)22-13-19(14-23(32)15-22)16-31-11-3-4-26(31)27(33)30-18(2)20-5-7-21(8-6-20)28(34)35/h5-10,12-15,18,26,32H,3-4,11,16H2,1-2H3,(H,30,33)(H,34,35)(H2,29,36,37)/t18-,26+/m0/s1
InChIKeyAJFDOAZXEDRSCJ-HFJWLAOPSA-N
XLogP3.56
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(4-hydroxy-2-methylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 174309172
4-[1-[[(2R)-1-[[3-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]cyclopropyl]benzoic acid
CID 175989856
4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186628
4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 86731631
lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 71186631
ethyl 4-[(1S)-1-[[2-[(2R)-1-[[3-(4-carbamoyl-2-methylphenyl)-5-hydroxyphenyl]methyl]pyrrolidin-2-yl]acetyl]amino]ethyl]-2-hydroxybenzoate
CID 170764170
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 90353917
4-[(1S)-1-[[(3R)-4-[[3-(4-carbamoyl-2-hydroxyphenyl)phenyl]methyl]morpholine-3-carbonyl]amino]ethyl]benzoic acid
CID 170764319
4-[(1S)-1-[[(2R,4R)-1-[[3-(4-carbamoyl-2-methylphenyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 170764122
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
2-[(2S)-2-phenylpyrrolidin-1-yl]-N-[(1S)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 124739814
methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate
CID 78024191

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (CID 175989872) is 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is Cc1cc(S(N)(=O)=O)ccc1-c1cc(O)cc(CN2CCC[C@@H]2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is AJFDOAZXEDRSCJ-HFJWLAOPSA-N. The full InChI is InChI=1S/C28H31N3O6S/c1-17-12-24(38(29,36)37)9-10-25(17)22-13-19(14-23(32)15-22)16-31-11-3-4-26(31)27(33)30-18(2)20-5-7-21(8-6-20)28(34)35/h5-10,12-15,18,26,32H,3-4,11,16H2,1-2H3,(H,30,33)(H,34,35)(H2,29,36,37)/t18-,26+/m0/s1.
What are the key properties of 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 537.64 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 175989872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).